MMsINC Database Search


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MMsINC code: MMs03240223

Type: Neutral
Formula: C₂₀H₁₈F₃NO₂

SMILES:

FC(F)(F)C(CC(OCC)=O)c1c2c([nH]c1-c1ccccc1)cccc2

InChI:

InChI=1/C20H18F3NO2/c1-2-26-17(25)12-15(20(21,22)23)18-14-10-6-7-11-16(14)24-19(18)13-8-4-3-5-9-13/h3-11,15,24H,2,12H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0376 kcal/mol

Physical Properties
Molecular Weight: 361.363 g/mol	logS: -5.67984	SlogP: 5.8539	Reactive groups: 1

Topological Properties
Globularity: 0.0942226	Sterimol/B1: 2.56213	Sterimol/B2: 5.16295	Sterimol/B3: 6.51912
Sterimol/B4: 7.28158	Sterimol/L: 14.5901

Surface and Volume Properties
Accessible surface: 584.783	Positive charged surface: 316.745	Negative charged surface: 265.253	Volume: 324.375
Hydrophobic surface: 442.747	Hydrophilic surface: 142.036

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.